tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C34H44N10O2 — CID 163361572

IUPACtert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1
InChIInChI=1S/C34H44N10O2/c1-23(2)38-29-17-30(32-7-6-27-16-25(18-35)19-37-44(27)32)36-20-28(29)31-22-43(40-39-31)26-10-12-41(13-11-26)21-24-8-14-42(15-9-24)33(45)46-34(3,4)5/h6-7,16-17,19-20,22-24,26H,8-15,21H2,1-5H3,(H,36,38)
InChIKeyVZQXVXFHMSHXCH-UHFFFAOYSA-N
MW624.79 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 163361572) has the molecular formula C34H44N10O2 and a molecular weight of 624.79 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID163361572
Molecular FormulaC34H44N10O2
Molecular Weight624.79 g/mol
Exact Mass624.36
IUPAC Nametert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1
InChIInChI=1S/C34H44N10O2/c1-23(2)38-29-17-30(32-7-6-27-16-25(18-35)19-37-44(27)32)36-20-28(29)31-22-43(40-39-31)26-10-12-41(13-11-26)21-24-8-14-42(15-9-24)33(45)46-34(3,4)5/h6-7,16-17,19-20,22-24,26H,8-15,21H2,1-5H3,(H,36,38)
InChIKeyVZQXVXFHMSHXCH-UHFFFAOYSA-N
XLogP5.63
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 163361572) is tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1cn(C2CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)nn1.
What is the InChIKey of tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VZQXVXFHMSHXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N10O2/c1-23(2)38-29-17-30(32-7-6-27-16-25(18-35)19-37-44(27)32)36-20-28(29)31-22-43(40-39-31)26-10-12-41(13-11-26)21-24-8-14-42(15-9-24)33(45)46-34(3,4)5/h6-7,16-17,19-20,22-24,26H,8-15,21H2,1-5H3,(H,36,38).
What are the key properties of tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 624.79 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163361572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).